Theoretical studies on the mechanisms of NCCO + O2 reaction Yi-Zhen TangJing-Yu SunRong-Shun Wang Regular Article 18 August 2007 Pages: 297 - 303
Modeling of the solid-state packing of charged chains (PEDOT) in the presence of the counterions (TSA) and the solvent (DEG) A. DkhissiD. BeljonneB. Groenendaal Regular Article 11 September 2007 Pages: 305 - 312
Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3 nanoparticle M. V. RyzhkovA. L. IvanovskiiB. Delley Regular Article 02 September 2007 Pages: 313 - 318
Theoretical studies on the reactions of hydroxyl radicals with trimethylsilane and tetramethylsilane Hui ZhangGui-Ling ZhangZe-Sheng Li Regular Article 05 October 2007 Pages: 319 - 327
Theoretical predication of third-order optical nonlinearities of [Al4MAl4] n− (n = 0–2, M = Ti, V and Cr) clusters L. FangG. C. YangZ. M. Su Regular Article 09 October 2007 Pages: 329 - 333
The Si-doped planar tetracoordinate carbon (ptC) unit CAl3Si− could be used as a building block or inorganic ligand during cluster-assembly Li-Ming YangYi-Hong DingChia-Chung Sun Regular Article 09 October 2007 Pages: 335 - 342
Structural and vibrational theoretical analysis of protonated formaldehyde in its \(\tilde{X}^{1} A^{\prime}\) ground electronic state María Eugenia CastroAlfonso NiñoCamelia Muñoz-Caro Regular Article 10 October 2007 Pages: 343 - 354
Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study Elaheh K. GoharshadiMohsen AbbaspourMahmood Baherololoom Regular Article 25 October 2007 Pages: 355 - 368
Global warming potential predictions for hydrofluoroethers with two carbon atoms Paul BlowersKyle Franklin TetraultYirla Trujillo-Morehead Regular Article 06 November 2007 Pages: 369 - 381
Shift equations iteration solution to n-level close coupled equations, and the two-level nonadiabatic tunneling problem revisited Randall S. DumontStephen W. K. Lam Regular Article 06 November 2007 Pages: 383 - 405
Counter-ion effect in the nucleophilic substitution reactions at silicon: a G2M(+) level theoretical investigation Yi RenXin WangNing-Bew Wong Letter 26 September 2007 Pages: 407 - 411